polymlp-00035 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2401.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred226.png

Equation of state

../../../../_images/polymlp_eos226.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep226.png

Phonon density of states

../../../../_images/polymlp_phonon_dos226.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48549

-3.48625

icsd-108682-[Pr(hP6)]

-3.4854

-3.48615

icsd-168172-[I(Immm)]

-3.48412

-3.48395

icsd-2091-[Se3S5]

-3.4841

-3.484

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

-3.4841

-3.48396

icsd-639810-[In]

-3.4841

-3.48393

icsd-189786-[Si(oS16)]

-3.48409

-3.48396

icsd-194468-[I2]

-3.48403

-3.4844

icsd-157920-[IrV]

-3.48402

-3.48382

icsd-52914-[ccp-Cu]

-3.48397

-3.48431

icsd-97742-[Sb2Te3]

-3.48392

-3.48344

icsd-248500-[O2(mS4)]

-3.48392

-3.48353

icsd-616526-[As]

-3.4837

-3.48251

icsd-57192-[Cs(tP8)]

-3.4837

-3.48348

icsd-31170-[C(P63mc)]

-3.47945

-3.47943

icsd-161381-[K(HP)]

-3.47863

-3.47857

icsd-652633-[Sm]

-3.47816

-3.47725

icsd-236858-[O8]

-3.47719

-3.47549

icsd-653381-[U]

-3.47688

-3.47519

icsd-652876-[hcp-Mg]

-3.47686

-3.47518

icsd-31692-[Pu(mP16)]

-3.47652

-3.47479

icsd-109012-[Li(cI16)]

-3.45054

-3.4511

icsd-105489-[FeB]

-3.45038

-3.45155

icsd-653719-[Bi]

-3.44864

-3.44833

icsd-648333-[Pa]

-3.44857

-3.44883

icsd-246446-[Bi(III)]

-3.44857

-3.44868

icsd-182587-[Nickeline-NiAs]

-3.44835

-3.44802

icsd-52412-[Sc]

-3.44824

-3.44787

icsd-43216-[Sn(tI2)]

-3.44823

-3.44866

icsd-162256-[Ga]

-3.44788

-3.44795

icsd-653045-[Se(gamma)]

-3.44768

-3.447

icsd-656457-[Po(hR1)]

-3.44766

-3.44699

icsd-76156-[bcc-W]

-3.44744

-3.44729

icsd-15535-[O2(hR2)]

-3.44741

-3.44675

icsd-642937-[Mn(cP20)]

-3.43105

-3.42684

icsd-193439-[Graphite(2H)]

-3.42943

-3.42946

icsd-248474-[Pu(oF8)]

-3.42898

-3.42989

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

-3.41473

-3.41258

icsd-280872-[Ta(tP30)]

-3.41469

-3.4125

icsd-76041-[U(beta)]

-3.41466

-3.41244

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

-3.41265

-3.41166

icsd-30606-[Se(beta)]

-3.40659

-3.4065

icsd-56897-[SmNiSb]

-3.40603

-3.40714

icsd-187431-[CaHg2]

-3.40602

-3.40714

icsd-245956-[Ge]

-3.38873

-3.38842

icsd-52501-[Te(mP4)]

-3.3877

-3.38632

icsd-653797-[Pu(mS34)]

-3.38683

-3.38359

icsd-108326-[Cr3Si]

-3.38471

-3.38325

icsd-27249-[CO]

-3.37638

-3.37655

icsd-26482-[N2(cP8)]

-3.37618

-3.37634

icsd-165725-[Co(tP28)]

-3.3655

-3.36177

icsd-189436-[B(tP50)]

-3.35117

-3.34969

icsd-31829-[Graphite(3R)]

-3.34474

-3.34402

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

-3.34474

-3.34346

icsd-24892-[N2]

-3.34473

-3.34345

icsd-609832-[P(black)]

-3.32394

-3.32254

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

-3.31156

-3.31056

icsd-26463-[S12]

-3.31092

-3.31092

icsd-644520-[N2(epsilon)]

-3.27569

-3.27356

icsd-165132-[B28]

-3.26655

-3.26904

icsd-28540-[H2]

-3.23998

-3.24034

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

-3.22179

-3.22207

icsd-162242-[Ca(III)]

-3.22102

-3.22144

icsd-56503-[GaSb]

-3.22089

-3.22114

icsd-42679-[Sb(mP4)]

-3.2111

-3.21199

icsd-109018-[Cs(HP)]

-3.21011

-3.20861

icsd-43251-[S8(Fddd)]

-3.18802

-3.18781

icsd-236662-[Sn]

-3.16336

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11515

-3.11515

icsd-173517-[Ge(HP)]

-3.05625

-3.06186

icsd-181082-[C(P1)]

-3.02039

-3.02055

icsd-43211-[Po(alpha)]

-3.02033

-3.02045

icsd-109027-[Sr(HP)]

-3.02032

-3.02046

icsd-182732-[BN(P1)]

-3.02003

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97193

-2.97266

icsd-167204-[Ge(hP8)]

-2.96155

-2.96292

icsd-185973-[C3N2]

-2.90349

-2.90341

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

-2.86982

-2.87023

icsd-88820-[Si(HP)]

-2.66005

-2.66309

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

-2.45574

-2.4569

icsd-245950-[Ge(cF136)]

-2.43515

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.117

2.9552

2.9552

2.7615

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

53.1013

4.6541

4.6541

2.4515

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.117

2.9552

2.9552

2.7615

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.1133

2.5677

2.5677

18.9343

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

155.0267

5.372

5.372

5.372

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

13.9963

2.4099

2.4099

2.4099

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

47.9005

3.6317

3.6317

3.6317

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1183

2.8892

2.8892

2.8892

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0464

2.5677

2.5677

4.2115

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

134.1

158.5

140.0

0.0

0.0

0.0

158.5

134.1

140.0

0.0

0.0

0.0

140.0

140.0

154.0

0.0

0.0

0.0

0.0

0.0

0.0

88.9

0.0

0.0

0.0

0.0

0.0

0.0

88.9

0.0

0.0

0.0

0.0

0.0

0.0

103.8
Elastic constants [Sn]

1

2

3

4

5

6

256.0

26.4

47.5

0.0

0.0

0.0

26.4

256.0

47.5

0.0

0.0

0.0

47.5

47.5

260.6

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

250.1

42.5

140.0

0.0

0.0

0.0

42.5

250.1

140.0

0.0

0.0

0.0

140.0

140.0

154.0

0.0

0.0

0.0

0.0

0.0

0.0

88.8

0.0

0.0

0.0

0.0

0.0

0.0

88.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

224.5

107.8

92.7

7.4

0.0

0.0

107.8

224.5

92.7

0.0

0.0

0.0

92.7

92.7

250.2

0.0

0.0

0.0

7.4

0.0

0.0

42.4

0.0

0.0

0.0

0.0

0.0

0.0

42.4

7.4

0.0

0.0

0.0

0.0

7.4

58.4
Elastic constants [diamond]

1

2

3

4

5

6

38.2

53.5

53.5

0.0

0.0

0.0

53.5

38.2

53.5

0.0

0.0

0.0

53.5

53.5

38.2

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9
Elastic constants [sc]

1

2

3

4

5

6

259.2

21.2

21.2

0.0

0.0

0.0

21.2

259.2

21.2

0.0

0.0

0.0

21.2

21.2

259.2

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

175.5

117.4

117.4

0.0

0.0

0.0

117.4

175.5

117.4

0.0

0.0

0.0

117.4

117.4

175.5

0.0

0.0

0.0

0.0

0.0

0.0

76.1

0.0

0.0

0.0

0.0

0.0

0.0

76.1

0.0

0.0

0.0

0.0

0.0

0.0

76.1
Elastic constants [bcc]

1

2

3

4

5

6

137.2

148.0

148.0

0.0

0.0

0.0

148.0

137.2

148.0

0.0

0.0

0.0

148.0

148.0

137.2

0.0

0.0

0.0

0.0

0.0

0.0

95.5

0.0

0.0

0.0

0.0

0.0

0.0

95.5

0.0

0.0

0.0

0.0

0.0

0.0

95.5
Elastic constants [hcp]

1

2

3

4

5

6

226.4

110.0

95.5

0.0

0.0

0.0

110.0

226.4

95.5

0.0

0.0

0.0

95.5

95.5

256.3

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

58.3