polymlp-00283 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2808.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred633.png

Equation of state

../../../../_images/polymlp_eos633.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep633.png

Phonon density of states

../../../../_images/polymlp_phonon_dos633.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653719-[Bi]

-6.46327

-6.46248

icsd-2091-[Se3S5]

-6.46326

-6.46227

icsd-76156-[bcc-W]

-6.45851

-6.45811

icsd-52412-[Sc]

-6.45851

-6.45811

icsd-31829-[Graphite(3R)]

-6.45851

-6.45838

icsd-43216-[Sn(tI2)]

-6.45851

-6.45811

icsd-246446-[Bi(III)]

-6.45851

-6.45811

icsd-157920-[IrV]

-6.4585

-6.4581

icsd-648333-[Pa]

-6.4585

-6.4581

icsd-42679-[Sb(mP4)]

-6.45849

-6.4581

icsd-109012-[Li(cI16)]

-6.45849

-6.45755

icsd-656457-[Po(hR1)]

-6.45848

-6.45828

icsd-97742-[Sb2Te3]

-6.45846

-6.45811

icsd-194468-[I2]

-6.45845

-6.45805

icsd-105489-[FeB]

-6.45844

-6.45738

icsd-30606-[Se(beta)]

-6.45843

-6.45808

icsd-76041-[U(beta)]

-6.41096

-6.41525

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

-6.41095

-6.41524

icsd-280872-[Ta(tP30)]

-6.41068

-6.4153

icsd-108326-[Cr3Si]

-6.40692

-6.4071

icsd-57192-[Cs(tP8)]

-6.38376

-6.38449

icsd-52501-[Te(mP4)]

-6.38364

-6.38617

icsd-639810-[In]

-6.37707

-6.37726

icsd-168172-[I(Immm)]

-6.37701

-6.37719

icsd-248474-[Pu(oF8)]

-6.36079

-6.3613

icsd-31692-[Pu(mP16)]

-6.35755

-6.35872

icsd-653381-[U]

-6.35746

-6.35894

icsd-52916-[La]

-6.34521

-6.34401

icsd-193439-[Graphite(2H)]

-6.34447

-6.34669

icsd-31170-[C(P63mc)]

-6.34439

-6.34669

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

-6.34183

-6.3434

icsd-56897-[SmNiSb]

-6.33994

-6.34058

icsd-187431-[CaHg2]

-6.33993

-6.34058

icsd-653797-[Pu(mS34)]

-6.33077

-6.32928

icsd-642937-[Mn(cP20)]

-6.29682

-6.29516

icsd-189786-[Si(oS16)]

-6.2722

-6.27214

icsd-108682-[Pr(hP6)]

-6.25216

-6.25205

icsd-248500-[O2(mS4)]

-6.24555

-6.24992

icsd-165725-[Co(tP28)]

-6.23145

-6.22777

icsd-15535-[O2(hR2)]

-6.22093

-6.22031

icsd-104296-[Hg(LT)]

-6.22093

-6.22027

icsd-653045-[Se(gamma)]

-6.22092

-6.22026

icsd-236858-[O8]

-6.21951

-6.21734

icsd-609832-[P(black)]

-6.21585

-6.21651

icsd-161381-[K(HP)]

-6.21239

-6.2138

icsd-616526-[As]

-6.20056

-6.20056

icsd-52914-[ccp-Cu]

-6.20055

-6.20096

icsd-652876-[hcp-Mg]

-6.19947

-6.20005

icsd-245956-[Ge]

-6.19492

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18834

-6.18824

icsd-652633-[Sm]

-6.18145

-6.18209

icsd-43251-[S8(Fddd)]

-6.15656

-6.15656

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

-6.14736

-6.15817

icsd-165132-[B28]

-6.09815

-6.10195

icsd-37090-[S6]

-6.08883

-6.08857

icsd-24892-[N2]

-6.08775

-6.08788

icsd-173517-[Ge(HP)]

-6.07688

-6.08418

icsd-189460-[MnP]

-6.04947

-6.0497

icsd-182732-[BN(P1)]

-6.03802

-6.09727

icsd-236662-[Sn]

-6.02282

-6.02153

icsd-56503-[GaSb]

-6.02282

-6.02153

icsd-26463-[S12]

-6.01565

-6.02069

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

-6.0021

-6.00174

icsd-162242-[Ca(III)]

-6.00209

-6.00193

icsd-43539-[Ga(Cmcm)]

-5.98521

-5.98592

icsd-109018-[Cs(HP)]

-5.96389

-5.96667

icsd-189436-[B(tP50)]

-5.94796

-5.95028

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

-5.94022

-5.93956

icsd-162256-[Ga]

-5.93785

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.83418

-5.83398

icsd-181082-[C(P1)]

-5.6539

-5.6546

icsd-28540-[H2]

-5.6539

-5.65283

icsd-43211-[Po(alpha)]

-5.65389

-5.65456

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

-5.65389

-5.6504

icsd-109027-[Sr(HP)]

-5.65387

-5.65306

icsd-62747-[B(hR12)]

-5.57989

-5.58107

icsd-167204-[Ge(hP8)]

-5.47026

-5.47147

icsd-88820-[Si(HP)]

-5.16564

-5.16502

icsd-644520-[N2(epsilon)]

-4.99934

-4.99929

icsd-245950-[Ge(cF136)]

-4.82778

-4.82888

icsd-88815-[Graphite(oS16)]

-4.55243

-4.55372

icsd-185973-[C3N2]

-4.234

-4.22133

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

-4.15371

-4.15376

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

-4.12404

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.404

2.9778

2.9778

2.9778

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.5413

4.5853

4.5853

2.5941

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5792

4.3929

4.3929

2.3683

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.7153

2.8601

2.8601

17.3217

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

107.1404

2.2505

5.1459

9.2516

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

140.9099

5.2037

5.2037

5.2037

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2791

2.4261

2.4261

2.4261

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.6341

3.7945

3.7945

3.7945

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.404

2.9778

2.9778

2.9778

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.404

2.9778

2.9778

2.9778

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

252.0

156.2

156.2

0.0

0.0

0.0

156.2

252.0

156.2

0.0

0.0

0.0

156.2

156.2

252.0

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8
Elastic constants [Sn]

1

2

3

4

5

6

239.0

102.0

140.2

0.0

0.0

0.0

102.0

239.0

140.2

0.0

0.0

0.0

140.2

140.2

299.4

0.0

0.0

0.0

0.0

0.0

0.0

37.6

0.0

0.0

0.0

0.0

0.0

0.0

37.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

246.0

161.5

176.1

0.0

20.1

0.0

161.5

223.7

136.4

0.0

16.8

0.0

176.1

136.4

249.8

0.0

6.9

0.0

0.0

0.0

0.0

32.9

0.0

0.0

20.1

16.8

6.9

0.0

36.6

0.0

0.0

0.0

0.0

0.0

0.0

56.2
Elastic constants [Sm]

1

2

3

4

5

6

197.4

170.6

166.6

3.6

0.0

0.0

170.6

197.4

166.6

0.0

0.0

0.0

166.6

166.6

203.0

0.2

0.0

0.0

3.6

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

3.6

0.0

0.0

0.0

0.0

3.6

12.9
Elastic constants [La]

1

2

3

4

5

6

260.4

130.7

154.7

0.0

0.0

0.0

130.7

297.2

119.7

0.0

0.0

0.0

154.7

119.7

232.9

0.0

0.0

0.0

0.0

0.0

0.0

52.2

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

19.7
Elastic constants [diamond]

1

2

3

4

5

6

0.0

105.2

105.2

0.0

0.0

0.0

105.2

0.0

105.2

0.0

0.0

0.0

105.2

105.2

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

317.0

59.7

59.7

0.0

0.0

0.0

59.7

317.0

59.7

0.0

0.0

0.0

59.7

59.7

317.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

0.0

260.8

260.8

0.0

0.0

0.0

260.8

0.0

260.8

0.0

0.0

0.0

260.8

260.8

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

0.0
Elastic constants [bcc]

1

2

3

4

5

6

252.0

156.2

156.2

0.0

0.0

0.0

156.2

252.0

156.2

0.0

0.0

0.0

156.2

156.2

252.0

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8
Elastic constants [hcp]

1

2

3

4

5

6

252.0

156.2

156.2

0.0

0.0

0.0

156.2

208.5

201.3

0.0

0.0

0.0

156.2

201.3

208.5

0.0

0.0

0.0

0.0

0.0

0.0

56.5

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1