polymlp-00071 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2745.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred570.png

Equation of state

../../../../_images/polymlp_eos570.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep570.png

Phonon density of states

../../../../_images/polymlp_phonon_dos570.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-656457-[Po(hR1)]

-8.19477

-8.19484

icsd-76156-[bcc-W]

-8.19477

-8.19484

icsd-246446-[Bi(III)]

-8.19477

-8.19484

icsd-648333-[Pa]

-8.19477

-8.19484

icsd-43216-[Sn(tI2)]

-8.19477

-8.19484

icsd-42679-[Sb(mP4)]

-8.19477

-8.19492

icsd-194468-[I2]

-8.19477

-8.19513

icsd-52412-[Sc]

-8.19477

-8.19492

icsd-182760-[C(C2/m)]

-8.19477

-8.19491

icsd-157920-[IrV]

-8.19477

-8.19454

icsd-31829-[Graphite(3R)]

-8.19477

-8.19462

icsd-97742-[Sb2Te3]

-8.19476

-8.19535

icsd-109012-[Li(cI16)]

-8.19475

-8.19777

icsd-31692-[Pu(mP16)]

-8.19474

-8.19498

icsd-105489-[FeB]

-8.19474

-8.19778

icsd-76166-[U(beta)-CrFe]

-8.19031

-8.19558

icsd-76041-[U(beta)]

-8.19029

-8.19558

icsd-280872-[Ta(tP30)]

-8.18992

-8.19557

icsd-108326-[Cr3Si]

-8.17008

-8.16885

icsd-30606-[Se(beta)]

-8.11058

-8.10936

icsd-43058-[Mn(alpha)-Mn(cI58)]

-8.10551

-8.10881

icsd-173517-[Ge(HP)]

-8.08254

-8.08174

icsd-248474-[Pu(oF8)]

-8.06611

-8.06342

icsd-57192-[Cs(tP8)]

-8.06355

-8.06575

icsd-642937-[Mn(cP20)]

-8.06264

-8.05235

icsd-52501-[Te(mP4)]

-8.05516

-8.05913

icsd-189786-[Si(oS16)]

-8.0551

-8.05934

icsd-653797-[Pu(mS34)]

-8.04249

-8.04289

icsd-165725-[Co(tP28)]

-8.03535

-8.04027

icsd-639810-[In]

-8.03178

-8.02993

icsd-168172-[I(Immm)]

-8.03178

-8.02993

icsd-2091-[Se3S5]

-8.01333

-8.01768

icsd-31170-[C(P63mc)]

-7.99908

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99901

-7.99711

icsd-653381-[U]

-7.98624

-7.9911

icsd-193439-[Graphite(2H)]

-7.97785

-7.98233

icsd-56897-[SmNiSb]

-7.97288

-7.97423

icsd-187431-[CaHg2]

-7.97288

-7.97423

icsd-108682-[Pr(hP6)]

-7.94782

-7.95024

icsd-653045-[Se(gamma)]

-7.94754

-7.94773

icsd-52914-[ccp-Cu]

-7.94702

-7.94748

icsd-104296-[Hg(LT)]

-7.94701

-7.94908

icsd-616526-[As]

-7.94701

-7.94707

icsd-236858-[O8]

-7.94701

-7.94764

icsd-248500-[O2(mS4)]

-7.9466

-7.94525

icsd-161381-[K(HP)]

-7.93136

-7.93643

icsd-52916-[La]

-7.93135

-7.93645

icsd-652633-[Sm]

-7.92134

-7.92078

icsd-652876-[hcp-Mg]

-7.91104

-7.91059

icsd-245956-[Ge]

-7.89384

-7.90267

icsd-26482-[N2(cP8)]

-7.87117

-7.87042

icsd-27249-[CO]

-7.87117

-7.87042

icsd-609832-[P(black)]

-7.78992

-7.79054

icsd-37090-[S6]

-7.7414

-7.75127

icsd-43251-[S8(Fddd)]

-7.72191

-7.72214

icsd-24892-[N2]

-7.67497

-7.67584

icsd-165132-[B28]

-7.67492

-7.67818

icsd-189460-[MnP]

-7.59018

-7.59208

icsd-644520-[N2(epsilon)]

-7.58545

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53384

-7.53401

icsd-109035-[Ca.15Sn.85]

-7.51126

-7.5153

icsd-162242-[Ca(III)]

-7.51125

-7.51311

icsd-162256-[Ga]

-7.51124

-7.51246

icsd-109018-[Cs(HP)]

-7.50023

-7.50813

icsd-109028-[Bi(I4/mcm)]

-7.48673

-7.48865

icsd-189436-[B(tP50)]

-7.4635

-7.46656

icsd-653719-[Bi]

-7.44982

-7.44811

icsd-56503-[GaSb]

-7.44752

-7.44366

icsd-236662-[Sn]

-7.44752

-7.44365

icsd-62747-[B(hR12)]

-7.42615

-7.43125

icsd-43211-[Po(alpha)]

-7.08865

-7.09108

icsd-181082-[C(P1)]

-7.08865

-7.09108

icsd-109027-[Sr(HP)]

-7.08865

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08865

-7.09109

icsd-181908-[Si(I4/mmm)]

-7.08865

-7.09109

icsd-182732-[BN(P1)]

-7.08865

-7.09108

icsd-26463-[S12]

-6.95449

-6.96313

icsd-28540-[H2]

-6.53687

-6.53811

icsd-88820-[Si(HP)]

-6.24573

-6.24547

icsd-245950-[Ge(cF136)]

-6.02917

-6.03127

icsd-185973-[C3N2]

-5.69725

-5.69547

icsd-30101-[Wurtzite-ZnS(2H)]

-5.36099

-5.36089

icsd-167204-[Ge(hP8)]

-5.34907

-5.34739

icsd-41979-[Diamond-C(cF8)]

-5.32534

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25656

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1797

3.3074

3.3074

3.3074

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4076

5.2522

5.2522

2.8061

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4778

2.8757

2.8757

2.7198

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.1217

2.9093

2.9093

22.7995

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.8013

2.7485

5.4777

9.8172

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.4094

6.0497

6.0497

6.0497

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3104

2.7284

2.7284

2.7284

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5401

4.2085

4.2085

4.2085

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1797

3.3074

3.3074

3.3074

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1797

3.3074

3.3074

3.3074

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

239.9

182.8

182.8

0.0

0.0

0.0

182.8

239.9

182.8

0.0

0.0

0.0

182.8

182.8

239.9

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

49.6
Elastic constants [Sn]

1

2

3

4

5

6

293.9

51.9

101.6

0.0

0.0

0.0

51.9

293.9

101.6

0.0

0.0

0.0

101.6

101.6

372.7

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

291.1

52.5

232.0

0.0

0.0

0.0

52.5

411.5

52.5

0.0

0.0

0.0

232.0

52.5

291.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

29.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

202.5

215.3

173.5

16.0

0.0

0.0

215.3

202.5

173.5

0.0

0.0

0.0

173.5

173.5

259.2

0.5

0.0

0.0

16.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

15.9

0.0
Elastic constants [La]

1

2

3

4

5

6

306.0

146.8

138.7

0.0

0.0

0.0

146.8

262.6

177.1

0.0

0.0

0.0

138.7

177.1

279.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

109.1

109.1

0.0

0.0

0.0

109.1

0.0

109.1

0.0

0.0

0.0

109.1

109.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8
Elastic constants [sc]

1

2

3

4

5

6

379.4

62.3

62.3

0.0

0.0

0.0

62.3

379.4

62.3

0.0

0.0

0.0

62.3

62.3

379.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

88.9

254.3

254.3

0.0

0.0

0.0

254.3

88.9

254.3

0.0

0.0

0.0

254.3

254.3

88.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9

0.0

0.0

0.0

0.0

0.0

0.0

22.9
Elastic constants [bcc]

1

2

3

4

5

6

239.9

182.8

182.8

0.0

0.0

0.0

182.8

239.9

182.8

0.0

0.0

0.0

182.8

182.8

239.9

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

49.6

0.0

0.0

0.0

0.0

0.0

0.0

49.6
Elastic constants [hcp]

1

2

3

4

5

6

239.9

182.8

182.8

0.0

0.0

0.0

182.8

260.3

162.5

0.0

0.0

0.0

182.8

162.5

260.3

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9