polymlp-00281 (Ta-2024-07-19)

Energy distribution

../../../../_images/distribution2750.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred575.png

Equation of state

../../../../_images/polymlp_eos575.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep575.png

Phonon density of states

../../../../_images/polymlp_phonon_dos575.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-8.19507

-8.19484

icsd-246446-[Bi(III)]

-8.19507

-8.19484

icsd-648333-[Pa]

-8.19506

-8.19484

icsd-43216-[Sn(tI2)]

-8.19506

-8.19484

icsd-656457-[Po(hR1)]

-8.19506

-8.19484

icsd-194468-[I2]

-8.19506

-8.19513

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

-8.19506

-8.19491

icsd-42679-[Sb(mP4)]

-8.19506

-8.19492

icsd-52412-[Sc]

-8.19506

-8.19492

icsd-157920-[IrV]

-8.19506

-8.19454

icsd-31829-[Graphite(3R)]

-8.19506

-8.19462

icsd-97742-[Sb2Te3]

-8.19505

-8.19535

icsd-109012-[Li(cI16)]

-8.19504

-8.19777

icsd-31692-[Pu(mP16)]

-8.19503

-8.19498

icsd-105489-[FeB]

-8.19502

-8.19778

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

-8.19322

-8.19558

icsd-76041-[U(beta)]

-8.19321

-8.19558

icsd-280872-[Ta(tP30)]

-8.19285

-8.19557

icsd-108326-[Cr3Si]

-8.16834

-8.16885

icsd-30606-[Se(beta)]

-8.10984

-8.10936

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

-8.1074

-8.10881

icsd-173517-[Ge(HP)]

-8.0818

-8.08174

icsd-57192-[Cs(tP8)]

-8.06497

-8.06575

icsd-248474-[Pu(oF8)]

-8.0639

-8.06342

icsd-52501-[Te(mP4)]

-8.05635

-8.05913

icsd-189786-[Si(oS16)]

-8.05625

-8.05934

icsd-642937-[Mn(cP20)]

-8.05388

-8.05235

icsd-653797-[Pu(mS34)]

-8.04381

-8.04289

icsd-165725-[Co(tP28)]

-8.03977

-8.04027

icsd-639810-[In]

-8.03207

-8.02993

icsd-168172-[I(Immm)]

-8.03207

-8.02993

icsd-2091-[Se3S5]

-8.01373

-8.01768

icsd-31170-[C(P63mc)]

-7.9973

-7.99713

icsd-182587-[Nickeline-NiAs]

-7.99728

-7.99711

icsd-653381-[U]

-7.99044

-7.9911

icsd-193439-[Graphite(2H)]

-7.97987

-7.98233

icsd-56897-[SmNiSb]

-7.97358

-7.97423

icsd-187431-[CaHg2]

-7.97358

-7.97423

icsd-108682-[Pr(hP6)]

-7.94809

-7.95024

icsd-653045-[Se(gamma)]

-7.94732

-7.94773

icsd-52914-[ccp-Cu]

-7.94639

-7.94748

icsd-236858-[O8]

-7.94639

-7.94764

icsd-616526-[As]

-7.94638

-7.94707

icsd-104296-[Hg(LT)]

-7.94638

-7.94908

icsd-248500-[O2(mS4)]

-7.9447

-7.94525

icsd-52916-[La]

-7.93505

-7.93645

icsd-161381-[K(HP)]

-7.93504

-7.93643

icsd-652633-[Sm]

-7.9207

-7.92078

icsd-652876-[hcp-Mg]

-7.90767

-7.91059

icsd-245956-[Ge]

-7.89739

-7.90267

icsd-26482-[N2(cP8)]

-7.87031

-7.87042

icsd-27249-[CO]

-7.87031

-7.87042

icsd-609832-[P(black)]

-7.79029

-7.79054

icsd-37090-[S6]

-7.74484

-7.75127

icsd-43251-[S8(Fddd)]

-7.72182

-7.72214

icsd-24892-[N2]

-7.67562

-7.67584

icsd-165132-[B28]

-7.67462

-7.67818

icsd-189460-[MnP]

-7.59157

-7.59208

icsd-644520-[N2(epsilon)]

-7.58788

-7.58784

icsd-43539-[Ga(Cmcm)]

-7.53423

-7.53401

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

-7.51092

-7.5153

icsd-162242-[Ca(III)]

-7.51091

-7.51311

icsd-162256-[Ga]

-7.5109

-7.51246

icsd-109018-[Cs(HP)]

-7.50392

-7.50813

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

-7.48734

-7.48865

icsd-189436-[B(tP50)]

-7.46453

-7.46656

icsd-653719-[Bi]

-7.45011

-7.44811

icsd-56503-[GaSb]

-7.44421

-7.44366

icsd-236662-[Sn]

-7.44421

-7.44365

icsd-62747-[B(hR12)]

-7.42877

-7.43125

icsd-43211-[Po(alpha)]

-7.0883

-7.09108

icsd-181082-[C(P1)]

-7.0883

-7.09108

icsd-109027-[Sr(HP)]

-7.0883

-7.09106

icsd-188336-[(Ca8)xCa2]

-7.08829

-7.09109

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

-7.08829

-7.09109

icsd-182732-[BN(P1)]

-7.08829

-7.09108

icsd-26463-[S12]

-6.95838

-6.96313

icsd-28540-[H2]

-6.5377

-6.53811

icsd-88820-[Si(HP)]

-6.24544

-6.24547

icsd-245950-[Ge(cF136)]

-6.03031

-6.03127

icsd-185973-[C3N2]

-5.68762

-5.69547

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

-5.36228

-5.36089

icsd-167204-[Ge(hP8)]

-5.34706

-5.34739

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

-5.32645

-5.32682

icsd-88815-[Graphite(oS16)]

-5.25806

-5.26101

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1706

3.3071

3.3071

3.3071

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4743

5.2546

5.2546

2.8059

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4666

2.8756

2.8756

2.7184

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

167.1928

2.9035

2.9035

22.9007

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.6828

2.7529

5.4689

9.8092

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.2207

6.048

6.048

6.048

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3069

2.7282

2.7282

2.7282

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.5188

4.2081

4.2081

4.2081

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1706

3.3071

3.3071

3.3071

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.1706

3.3071

3.3071

3.3071

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

265.8

176.6

176.6

0.0

0.0

0.0

176.6

265.8

176.6

0.0

0.0

0.0

176.6

176.6

265.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8
Elastic constants [Sn]

1

2

3

4

5

6

336.7

84.4

118.3

0.0

0.0

0.0

84.4

336.7

118.3

0.0

0.0

0.0

118.3

118.3

316.8

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 [Bi]

1

2

3

4

5

6

295.3

27.8

179.2

0.0

0.0

0.0

27.8

452.1

27.8

0.0

0.0

0.0

179.2

27.8

295.3

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

55.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

230.1

218.1

168.8

12.1

0.0

0.0

218.1

230.1

168.8

0.0

0.0

0.0

168.8

168.8

217.7

0.1

0.0

0.0

12.1

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

12.0

0.0

0.0

0.0

0.0

12.0

5.2
Elastic constants [La]

1

2

3

4

5

6

280.0

149.0

131.5

0.0

0.0

0.0

149.0

257.3

171.3

0.0

0.0

0.0

131.5

171.3

269.8

0.0

0.0

0.0

0.0

0.0

0.0

51.0

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

2.0
Elastic constants [diamond]

1

2

3

4

5

6

5.1

113.8

113.8

0.0

0.0

0.0

113.8

5.1

113.8

0.0

0.0

0.0

113.8

113.8

5.1

0.0

0.0

0.0

0.0

0.0

0.0

26.9

0.0

0.0

0.0

0.0

0.0

0.0

26.9

0.0

0.0

0.0

0.0

0.0

0.0

26.9
Elastic constants [sc]

1

2

3

4

5

6

319.8

50.5

50.5

0.0

0.0

0.0

50.5

319.8

50.5

0.0

0.0

0.0

50.5

50.5

319.8

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

107.2

247.8

247.8

0.0

0.0

0.0

247.8

107.2

247.8

0.0

0.0

0.0

247.8

247.8

107.2

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9

0.0

0.0

0.0

0.0

0.0

0.0

39.9
Elastic constants [bcc]

1

2

3

4

5

6

265.8

176.6

176.6

0.0

0.0

0.0

176.6

265.8

176.6

0.0

0.0

0.0

176.6

176.6

265.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8

0.0

0.0

0.0

0.0

0.0

0.0

61.8
Elastic constants [hcp]

1

2

3

4

5

6

265.8

176.6

176.6

0.0

0.0

0.0

176.6

285.7

156.7

0.0

0.0

0.0

176.6

156.7

285.7

0.0

0.0

0.0

0.0

0.0

0.0

44.3

0.0

0.0

0.0

0.0

0.0

0.0

61.7

0.0

0.0

0.0

0.0

0.0

0.0

61.7